7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C14H12FN3O2 — CID 154851101

IUPAC7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2
InChIInChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)
InChIKeyJOSUVGJVDQTQMY-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.88
Rot. Bonds2

About 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 154851101) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID154851101
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2
InChIInChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)
InChIKeyJOSUVGJVDQTQMY-UHFFFAOYSA-N
XLogP1.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-3-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 166282973
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
3-(cyclopropylmethylamino)-7-pyrimidin-2-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463641
4-(7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
CID 152780292
7-fluoro-2-[2-(5-oxaspiro[3.5]nonan-6-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 155957767
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 140976987
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
6-fluoro-2-[methyl(oxan-4-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 138057820
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093
6-methoxy-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 151735718
2-(5,6-dimethylpyrazin-2-yl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114474676

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 154851101) is 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cc(F)cc2c1CCN(c1ncccn1)C2.
What is the InChIKey of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is JOSUVGJVDQTQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c15-10-6-9-8-18(14-16-3-1-4-17-14)5-2-11(9)12(7-10)13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20).
What are the key properties of 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 273.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 154851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).